Atomic scale density functional calculations are used to predict the behaviour of defects in
uranium mononitride (UN). Two different density functional codes (VASP and
CASTEP) were employed with supercells containing from 8 to 250 atoms (providing a
significant range of defect concentrations). Schottky and nitrogen Frenkel point
defect formation energies, local lattice relaxations and overall lattice parameter
change, as well as the defect induced electronic density redistribution, are discussed.
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